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https://github.com/QuantumPackage/qp2.git
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101 lines
2.8 KiB
Fortran
101 lines
2.8 KiB
Fortran
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BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
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implicit none
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BEGIN_DOC
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! Number of Cholesky vectors in AO basis
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END_DOC
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integer :: i,j,k,l
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double precision :: xnorm0, x, integral
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double precision, external :: ao_two_e_integral
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cholesky_ao_num_guess = 0
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xnorm0 = 0.d0
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x = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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integral = ao_two_e_integral(i,i,j,j)
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if (integral > ao_integrals_threshold) then
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cholesky_ao_num_guess += 1
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else
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x += integral
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endif
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enddo
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enddo
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print *, 'Cholesky decomposition of AO integrals'
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print *, '--------------------------------------'
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print *, ''
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print *, 'Estimated Error: ', x
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print *, 'Guess size: ', cholesky_ao_num_guess, '(', 100.d0*dble(cholesky_ao_num_guess)/dble(ao_num*ao_num), ' %)'
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END_PROVIDER
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BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, cholesky_ao_num_guess) ]
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use mmap_module
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implicit none
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BEGIN_DOC
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! Cholesky vectors in AO basis: (ik|a):
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! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
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END_DOC
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type(c_ptr) :: ptr
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integer :: fd, i,j,k,l, rank
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double precision, pointer :: ao_integrals(:,:,:,:)
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double precision, external :: ao_two_e_integral
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! Store AO integrals in a memory mapped file
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call mmap(trim(ezfio_work_dir)//'ao_integrals', &
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(/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), &
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8, fd, .False., ptr)
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call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/))
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double precision :: integral
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logical, external :: ao_two_e_integral_zero
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic)
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do l=1,ao_num
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do j=1,l
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do k=1,ao_num
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do i=1,k
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if (ao_two_e_integral_zero(i,j,k,l)) cycle
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integral = ao_two_e_integral(i,k,j,l)
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ao_integrals(i,k,j,l) = integral
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ao_integrals(k,i,j,l) = integral
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ao_integrals(i,k,l,j) = integral
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ao_integrals(k,i,l,j) = integral
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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! Call Lapack
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cholesky_ao_num = cholesky_ao_num_guess
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call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_integrals_threshold, ao_num*ao_num, cholesky_ao)
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print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
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! Remove mmap
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double precision, external :: getUnitAndOpen
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call munmap( &
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(/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), &
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8, fd, ptr)
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open(unit=99,file=trim(ezfio_work_dir)//'ao_integrals')
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close(99, status='delete')
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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! Transposed of the Cholesky vectors in AO basis set
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END_DOC
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integer :: i,j,k
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do j=1,ao_num
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do i=1,ao_num
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do k=1,ao_num
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cholesky_ao_transp(k,i,j) = cholesky_ao(i,j,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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